My Documents/Codes/MD++.svn/trunk/src/lj.h File Reference

#include "mdparallel.h"

Go to the source code of this file.

Classes
class	LJFrame
Defines
#define	P_C   2.99792458e8
#define	P_HBAR   1.0545919e-34
#define	P_KB   1.380662e-23
#define	P_E   1.6021892e-19
#define	P_ME   9.109558e-31
#define	P_G   6.6732e-11
#define	P_NA   6.022169e23
#define	P_U   1.660531e-27
#define	P_MU0   (4*M_PI*1e-7)
#define	P_EPSILON0   (1/P_MU0/P_C/P_C)
#define	LJ_ENERGY   (119.8*P_KB/P_E)
#define	LJ_LENGTH   3.405
#define	LJ_MASS   39.948
#define	LJ_DT   (2e-3/UTIME_IN_PS)
#define	LJ_RC   (2.37343077641*LJ_LENGTH)
Variables
const double	A = 4*LJ_ENERGY*POW12(LJ_LENGTH)
const double	B = 4*LJ_ENERGY*POW6(LJ_LENGTH)
const double	Uc = (A*POW6(1/LJ_RC)-B)*POW6(1/LJ_RC)
const double	DUDRc = -(12*A/POW6(LJ_RC)-6*B)/POW6(LJ_RC)/LJ_RC

---

Define Documentation

#define LJ_DT   (2e-3/UTIME_IN_PS)

Definition at line 34 of file lj.h.

#define LJ_ENERGY   (119.8*P_KB/P_E)

Definition at line 29 of file lj.h.

Referenced by SWFrame::initLJ(), LJDIMERFrame::initLJ(), LJBONDFrame::initLJ(), and LJ2Frame::initLJ().

#define LJ_LENGTH   3.405

Definition at line 31 of file lj.h.

Referenced by SWFrame::initLJ(), LJDIMERFrame::initLJ(), LJBONDFrame::initLJ(), LJ2Frame::initLJ(), and LJBONDFrame::initvars().

#define LJ_MASS   39.948

Definition at line 32 of file lj.h.

#define LJ_RC   (2.37343077641*LJ_LENGTH)

Definition at line 36 of file lj.h.

Referenced by SWFrame::initLJ(), LJDIMERFrame::initLJ(), LJ2Frame::initLJ(), LJDIMERFrame::initvars(), LJ2Frame::initvars(), LJFrame::initvars(), LJFrame::lennard_jones(), LJ2Frame::lennard_jones_2(), and LJDIMERFrame::lennard_jones_dimer().

#define P_C   2.99792458e8

Definition at line 17 of file lj.h.

#define P_E   1.6021892e-19

Definition at line 20 of file lj.h.

#define P_EPSILON0   (1/P_MU0/P_C/P_C)

Definition at line 26 of file lj.h.

#define P_G   6.6732e-11

Definition at line 22 of file lj.h.

#define P_HBAR   1.0545919e-34

Definition at line 18 of file lj.h.

#define P_KB   1.380662e-23

Definition at line 19 of file lj.h.

#define P_ME   9.109558e-31

Definition at line 21 of file lj.h.

#define P_MU0   (4*M_PI*1e-7)

Definition at line 25 of file lj.h.

#define P_NA   6.022169e23

Definition at line 23 of file lj.h.

#define P_U   1.660531e-27

Definition at line 24 of file lj.h.

---

Variable Documentation

const double A = 4*LJ_ENERGY*POW12(LJ_LENGTH)

Definition at line 38 of file lj.h.

Referenced by XGeo::getxline(), and LJFrame::lennard_jones().

const double B = 4*LJ_ENERGY*POW6(LJ_LENGTH)

Definition at line 39 of file lj.h.

Referenced by LJFrame::lennard_jones(), and MDFrame::NVT_VVerlet_Implicit().

const double DUDRc = -(12*A/POW6(LJ_RC)-6*B)/POW6(LJ_RC)/LJ_RC

Definition at line 41 of file lj.h.

Referenced by LJFrame::lennard_jones(), LJ2Frame::lennard_jones_2(), and LJDIMERFrame::lennard_jones_dimer().

const double Uc = (A*POW6(1/LJ_RC)-B)*POW6(1/LJ_RC)

Definition at line 40 of file lj.h.

Referenced by LJFrame::lennard_jones(), LJ2Frame::lennard_jones_2(), and LJDIMERFrame::lennard_jones_dimer().